return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CNH2 (Aminomethylidyne radical)

using model chemistry: ROMP2/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at ROMP2/aug-cc-pVDZ
 hartrees
Energy at 0K-93.669816
Energy at 298.15K-93.671127
HF Energy-93.393480
Nuclear repulsion energy27.627860
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at ROMP2/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3415 3415        
2 A1 1628 1628        
3 A1 1433 1433        
4 B1 738 738        
5 B2 3523 3523        
6 B2 1020 1020        

Unscaled Zero Point Vibrational Energy (zpe) 5878.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5878.6 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at ROMP2/aug-cc-pVDZ
ABC
11.18207 1.24428 1.11969

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.858
N2 0.000 0.000 0.450
H3 0.000 0.865 0.998
H4 0.000 -0.865 0.998

Atom - Atom Distances (Å)
  C1 N2 H3 H4
C11.30872.04782.0478
N21.30871.02361.0236
H32.04781.02361.7297
H42.04781.02361.7297

picture of Aminomethylidyne radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H3 122.339 C1 N2 H4 122.339
H3 N2 H4 115.322
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability